CID 734474

Chembl1616698

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃

SMILES

CC1=CC(=NC(=N1)NC2=CC=CC=C2Cl)C

InChI

InChI=1S/C12H12ClN3/c1-8-7-9(2)15-12(14-8)16-11-6-4-3-5-10(11)13/h3-7H,1-2H3,(H,14,15,16)

InChIKey

MPKLNROMCAANPH-UHFFFAOYSA-N

Compound name

N-(2-chlorophenyl)-4,6-dimethylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.07198 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.079256	150.5
[M+Na]+	256.061198	160.7
[M-H]-	232.064704	154.8
[M+NH4]+	251.105803	166.6
[M+K]+	272.035138	155.0
[M+H-H2O]+	216.069240	142.3
[M+HCOO]-	278.070181	169.2
[M+CH3COO]-	292.085831	163.2
[M+Na-2H]-	254.046646	157.4
[M]+	233.07143142	152.4
[M]-	233.07252858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.